Information card for entry 7100480

Structure parameters

• Common name: 4-Ethynyl-4'-nitrodiphenyl ether
• Formula: C14 H9 N O3
• Calculated formula: C14 H9 N O3
• SMILES: O(c1ccc(N(=O)=O)cc1)c1ccc(cc1)C#C
• Title of publication: Correlation between molecular dipole moment and centrosymmetry in some crystalline diphenyl ethers.
• Authors of publication: Archan Dey; Gautam R. Desiraju
• Journal of publication: Chemical Communications
• Year of publication: 2005
• a: 14.866 ± 0.002 Å
• b: 8.8944 ± 0.0014 Å
• c: 19.496 ± 0.003 Å
• α: 90°
• β: 111.771 ± 0.002°
• γ: 90°
• Cell volume: 2393.9 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No